Chython [ˈkʌɪθ(ə)n]

Library for processing molecules and reactions in python way.

Features:

Read/write/convert formats: MDL .RDF (.RXN) and .SDF (.MOL), .MRV, SMILES, INCHI (inchi-trust library), .XYZ, .PDB
Standardize molecules and reactions and valid structures checker
Supported python-magic
Tetrahedron, Allene and CIS-TRANS stereo supported
Perform subgraph search
Build/edit molecules and reactions with Python API
Produce template based reactions and molecules
Atom-to-atom mapping, checking and rule-based fixing
Perform MCS search
2d coordinates generation (based on SmilesDrawer)
2d/3d depiction with Jupyter support
SMARTS parser with restrictions
Protective groups remover
Common reaction templates collection

Full documentation can be found here.

CGRtools

Chython is fork of CGRtools.

Only python 3.8+.

Note: for using clean2d install NodeJS into system.

Install chython library DEV version for features that are not well tested:

pip install -U git+https://github.com/chython/chython.git@master#egg=chython

CGRtools contributors are included too.

Name		Name	Last commit message	Last commit date
Latest commit History 242 Commits
.github/workflows		.github/workflows
INCHI		INCHI
chython		chython
clean2d		clean2d
doc		doc
mapping		mapping
pach		pach
test		test
.gitignore		.gitignore
LICENSE		LICENSE
README.rst		README.rst
build.py		build.py
pyproject.toml		pyproject.toml
readthedocs.yml		readthedocs.yml